3-[methyl-[2-(3-methyl-4-propan-2-ylphenoxy)ethyl]amino]propanoic acid

C16H25NO3 — CID 60987347

IUPAC3-[methyl-[2-(3-methyl-4-propan-2-ylphenoxy)ethyl]amino]propanoic acid
SMILESCc1cc(OCCN(C)CCC(=O)O)ccc1C(C)C
InChIInChI=1S/C16H25NO3/c1-12(2)15-6-5-14(11-13(15)3)20-10-9-17(4)8-7-16(18)19/h5-6,11-12H,7-10H2,1-4H3,(H,18,19)
InChIKeyFJVUWYZSBZPDGT-UHFFFAOYSA-N
MW279.38 g/mol
LogP2.90
Rot. Bonds8

About 3-[methyl-[2-(3-methyl-4-propan-2-ylphenoxy)ethyl]amino]propanoic acid

3-[methyl-[2-(3-methyl-4-propan-2-ylphenoxy)ethyl]amino]propanoic acid (PubChem CID 60987347) has the molecular formula C16H25NO3 and a molecular weight of 279.38 g/mol. Its IUPAC name is 3-[methyl-[2-(3-methyl-4-propan-2-ylphenoxy)ethyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[methyl-[2-(3-methyl-4-propan-2-ylphenoxy)ethyl]amino]propanoic acid
PubChem CID60987347
Molecular FormulaC16H25NO3
Molecular Weight279.38 g/mol
Exact Mass279.18
IUPAC Name3-[methyl-[2-(3-methyl-4-propan-2-ylphenoxy)ethyl]amino]propanoic acid
SMILESCc1cc(OCCN(C)CCC(=O)O)ccc1C(C)C
InChIInChI=1S/C16H25NO3/c1-12(2)15-6-5-14(11-13(15)3)20-10-9-17(4)8-7-16(18)19/h5-6,11-12H,7-10H2,1-4H3,(H,18,19)
InChIKeyFJVUWYZSBZPDGT-UHFFFAOYSA-N
XLogP2.90
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3-methyl-4-propan-2-ylphenoxy)propanoic acid
CID 16773331
N'-methyl-N'-[2-(3-methyl-4-propan-2-ylphenoxy)ethyl]ethane-1,2-diamine
CID 62688459
3-[2-(4-chloro-3-methylphenoxy)ethyl-methylamino]propanoic acid
CID 82224188
2-methyl-1-[methyl-[2-(3-methyl-4-propan-2-ylphenoxy)ethyl]amino]propan-2-ol
CID 78964659
2-[cyclopropyl-[2-(3-methyl-4-propan-2-ylphenoxy)ethyl]amino]acetic acid
CID 60835313
2-[2-hydroxyethyl-[2-(3-methyl-4-propan-2-ylphenoxy)ethyl]amino]ethanol
CID 60686361
2-methyl-2-[methyl-[2-(3-methyl-4-propan-2-ylphenoxy)ethyl]amino]propan-1-ol
CID 115637938
2-(methylamino)-4-(3-methyl-4-propan-2-ylphenoxy)butanoic acid
CID 63040113
3-(3-methyl-4-propan-2-ylphenoxy)propan-1-ol
CID 43509991
N-[3-(3-methyl-4-propan-2-ylphenoxy)propoxy]acetamide
CID 11821525
2-[[2-(3-methyl-4-propan-2-ylphenoxy)acetyl]amino]acetic acid
CID 9170871
N-[3-(3-methyl-4-propan-2-ylphenoxy)propyl]butan-1-amine;oxalic acid
CID 2924198

Frequently Asked Questions

What is the IUPAC name of 3-[methyl-[2-(3-methyl-4-propan-2-ylphenoxy)ethyl]amino]propanoic acid?
The IUPAC name of 3-[methyl-[2-(3-methyl-4-propan-2-ylphenoxy)ethyl]amino]propanoic acid (CID 60987347) is 3-[methyl-[2-(3-methyl-4-propan-2-ylphenoxy)ethyl]amino]propanoic acid.
What is the SMILES notation for 3-[methyl-[2-(3-methyl-4-propan-2-ylphenoxy)ethyl]amino]propanoic acid?
The canonical SMILES for 3-[methyl-[2-(3-methyl-4-propan-2-ylphenoxy)ethyl]amino]propanoic acid is Cc1cc(OCCN(C)CCC(=O)O)ccc1C(C)C.
What is the InChIKey of 3-[methyl-[2-(3-methyl-4-propan-2-ylphenoxy)ethyl]amino]propanoic acid?
The InChIKey is FJVUWYZSBZPDGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO3/c1-12(2)15-6-5-14(11-13(15)3)20-10-9-17(4)8-7-16(18)19/h5-6,11-12H,7-10H2,1-4H3,(H,18,19).
What are the key properties of 3-[methyl-[2-(3-methyl-4-propan-2-ylphenoxy)ethyl]amino]propanoic acid?
3-[methyl-[2-(3-methyl-4-propan-2-ylphenoxy)ethyl]amino]propanoic acid has a molecular weight of 279.38 g/mol, XLogP of 2.90, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl-[2-(3-methyl-4-propan-2-ylphenoxy)ethyl]amino]propanoic acid is sourced from PubChem (CID 60987347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).